N-(3-(Chloromethyl)-1-(methylsulfonyl)-2,3-dihydro-1H-indol-6-yl)methanesulfonamide | C11H15ClN2O4S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P4HM
FormulaC11H15ClN2O4S2
IUPAC InChI Key
PVJOSQQNCACPKU-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C11H15ClN2O4S2/c1-19(15,16)13-9-3-4-10-8(6-12)7-14(11(10)5-9)20(2,17)18/h3-5,8,13H,6-7H2,1-2H3/t8-/m0/s1
IUPAC Name
Common NameN-(3-(Chloromethyl)-1-(methylsulfonyl)-2,3-dihydro-1H-indol-6-yl)methanesulfonamide
Canonical SMILES (Daylight)
ClC[C@H]1CN(c2c1ccc(c2)NS(=O)(=O)C)S(=O)(=O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335336
ChemSpider ID341006
ChEMBL ID 1970486
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:28:02 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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